Molecular dynamics of interface rupture

AIP Publishing - Tập 5 Số 3 - Trang 521-536 - 1993
Joel Koplik1, Jayanth R. Banavar2
1Benjamin Levich Institute and Department of Physics, City College of the City University of New York, New York, New York, 10031
2Department of Physics and Materials Research Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802

Tóm tắt

Several situations have been studied in which a fluid–vapor or fluid–fluid interface ruptures, using molecular dynamics simulations of 3000 to 20 000 Lennard-Jones molecules in three dimensions. The cases studied are the Rayleigh instability of a liquid thread, the burst of a liquid drop immersed in a second liquid undergoing shear, and the rupture of a liquid sheet in an extensional flow. The late stages of the rupture process involve the gradual withdrawal of molecules from a thinning neck, or the appearance and growth of holes in a sheet. In all cases, it is found that despite the small size of the systems studied, tens of angstroms, the dynamics is in at least qualitative accord with the behavior expected from continuum calculations, and in some cases the agreement is to within tens of percent. Remarkably, this agreement occurs even though the Eulerian velocity and stress fields are essentially unmeasurable—dominated by thermal noise. The limitations and prospects for such molecular simulation techniques are assessed.

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AIP Publishing

Tập 5 Số 3

521-536

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